Information card for entry 4338799

Structure parameters

• Formula: C35 H54 Fe Ir N Si Zr
• Calculated formula: C35 H51 Fe Ir N Si Zr
• SMILES: [Zr]12345([Ir]6789[c]%10([c]6([c]9([c]8([c]7%10C)C)C)C)C)(N(C(C)(C)C)[Si]([c]62[c]3([c]4([c]5([c]16C)C)C)C)(C)C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: A study on zr-ir multiple bonding active for C-h bond cleavage.
• Authors of publication: Oishi, Masataka; Oshima, Masato; Suzuki, Hiroharu
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6634 - 6654
• a: 10.5055 ± 0.0005 Å
• b: 16.0884 ± 0.0006 Å
• c: 11.5005 ± 0.0005 Å
• α: 90°
• β: 113.874 ± 0.0014°
• γ: 90°
• Cell volume: 1777.46 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No